(2R)-2-[6-(difluoromethoxy)-2-methylpyrimidin-4-yl]-1-[(2S)-7-methyl-6-pyrimidin-2-ylspiro[3,4-dihydro-1H-1,8-naphthyridine-2,3'-pyrrolidine]-1'-yl]propan-1-one

C25H27F2N7O2 — CID 166585386

IUPAC(2R)-2-[6-(difluoromethoxy)-2-methylpyrimidin-4-yl]-1-[(2S)-7-methyl-6-pyrimidin-2-ylspiro[3,4-dihydro-1H-1,8-naphthyridine-2,3'-pyrrolidine]-1'-yl]propan-1-one
SMILESCc1nc(OC(F)F)cc([C@@H](C)C(=O)N2CC[C@@]3(CCc4cc(-c5ncccn5)c(C)nc4N3)C2)n1
InChIInChI=1S/C25H27F2N7O2/c1-14(19-12-20(36-24(26)27)32-16(3)31-19)23(35)34-10-7-25(13-34)6-5-17-11-18(15(2)30-21(17)33-25)22-28-8-4-9-29-22/h4,8-9,11-12,14,24H,5-7,10,13H2,1-3H3,(H,30,33)/t14-,25+/m1/s1
InChIKeyPQZKYDHHSZDUPX-PWECECGKSA-N
MW495.53 g/mol
LogP3.68
Rot. Bonds5

About (2R)-2-[6-(difluoromethoxy)-2-methylpyrimidin-4-yl]-1-[(2S)-7-methyl-6-pyrimidin-2-ylspiro[3,4-dihydro-1H-1,8-naphthyridine-2,3'-pyrrolidine]-1'-yl]propan-1-one

(2R)-2-[6-(difluoromethoxy)-2-methylpyrimidin-4-yl]-1-[(2S)-7-methyl-6-pyrimidin-2-ylspiro[3,4-dihydro-1H-1,8-naphthyridine-2,3'-pyrrolidine]-1'-yl]propan-1-one (PubChem CID 166585386) has the molecular formula C25H27F2N7O2 and a molecular weight of 495.53 g/mol. Its IUPAC name is (2R)-2-[6-(difluoromethoxy)-2-methylpyrimidin-4-yl]-1-[(2S)-7-methyl-6-pyrimidin-2-ylspiro[3,4-dihydro-1H-1,8-naphthyridine-2,3'-pyrrolidine]-1'-yl]propan-1-one.

Molecular Properties

Compound Name(2R)-2-[6-(difluoromethoxy)-2-methylpyrimidin-4-yl]-1-[(2S)-7-methyl-6-pyrimidin-2-ylspiro[3,4-dihydro-1H-1,8-naphthyridine-2,3'-pyrrolidine]-1'-yl]propan-1-one
PubChem CID166585386
Molecular FormulaC25H27F2N7O2
Molecular Weight495.53 g/mol
Exact Mass495.22
IUPAC Name(2R)-2-[6-(difluoromethoxy)-2-methylpyrimidin-4-yl]-1-[(2S)-7-methyl-6-pyrimidin-2-ylspiro[3,4-dihydro-1H-1,8-naphthyridine-2,3'-pyrrolidine]-1'-yl]propan-1-one
SMILESCc1nc(OC(F)F)cc([C@@H](C)C(=O)N2CC[C@@]3(CCc4cc(-c5ncccn5)c(C)nc4N3)C2)n1
InChIInChI=1S/C25H27F2N7O2/c1-14(19-12-20(36-24(26)27)32-16(3)31-19)23(35)34-10-7-25(13-34)6-5-17-11-18(15(2)30-21(17)33-25)22-28-8-4-9-29-22/h4,8-9,11-12,14,24H,5-7,10,13H2,1-3H3,(H,30,33)/t14-,25+/m1/s1
InChIKeyPQZKYDHHSZDUPX-PWECECGKSA-N
XLogP3.68
TPSA106.02 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500495.53
LogP ≤ 53.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of (2R)-2-[6-(difluoromethoxy)-2-methylpyrimidin-4-yl]-1-[(2S)-7-methyl-6-pyrimidin-2-ylspiro[3,4-dihydro-1H-1,8-naphthyridine-2,3'-pyrrolidine]-1'-yl]propan-1-one?
The IUPAC name of (2R)-2-[6-(difluoromethoxy)-2-methylpyrimidin-4-yl]-1-[(2S)-7-methyl-6-pyrimidin-2-ylspiro[3,4-dihydro-1H-1,8-naphthyridine-2,3'-pyrrolidine]-1'-yl]propan-1-one (CID 166585386) is (2R)-2-[6-(difluoromethoxy)-2-methylpyrimidin-4-yl]-1-[(2S)-7-methyl-6-pyrimidin-2-ylspiro[3,4-dihydro-1H-1,8-naphthyridine-2,3'-pyrrolidine]-1'-yl]propan-1-one.
What is the SMILES notation for (2R)-2-[6-(difluoromethoxy)-2-methylpyrimidin-4-yl]-1-[(2S)-7-methyl-6-pyrimidin-2-ylspiro[3,4-dihydro-1H-1,8-naphthyridine-2,3'-pyrrolidine]-1'-yl]propan-1-one?
The canonical SMILES for (2R)-2-[6-(difluoromethoxy)-2-methylpyrimidin-4-yl]-1-[(2S)-7-methyl-6-pyrimidin-2-ylspiro[3,4-dihydro-1H-1,8-naphthyridine-2,3'-pyrrolidine]-1'-yl]propan-1-one is Cc1nc(OC(F)F)cc([C@@H](C)C(=O)N2CC[C@@]3(CCc4cc(-c5ncccn5)c(C)nc4N3)C2)n1.
What is the InChIKey of (2R)-2-[6-(difluoromethoxy)-2-methylpyrimidin-4-yl]-1-[(2S)-7-methyl-6-pyrimidin-2-ylspiro[3,4-dihydro-1H-1,8-naphthyridine-2,3'-pyrrolidine]-1'-yl]propan-1-one?
The InChIKey is PQZKYDHHSZDUPX-PWECECGKSA-N. The full InChI is InChI=1S/C25H27F2N7O2/c1-14(19-12-20(36-24(26)27)32-16(3)31-19)23(35)34-10-7-25(13-34)6-5-17-11-18(15(2)30-21(17)33-25)22-28-8-4-9-29-22/h4,8-9,11-12,14,24H,5-7,10,13H2,1-3H3,(H,30,33)/t14-,25+/m1/s1.
What are the key properties of (2R)-2-[6-(difluoromethoxy)-2-methylpyrimidin-4-yl]-1-[(2S)-7-methyl-6-pyrimidin-2-ylspiro[3,4-dihydro-1H-1,8-naphthyridine-2,3'-pyrrolidine]-1'-yl]propan-1-one?
(2R)-2-[6-(difluoromethoxy)-2-methylpyrimidin-4-yl]-1-[(2S)-7-methyl-6-pyrimidin-2-ylspiro[3,4-dihydro-1H-1,8-naphthyridine-2,3'-pyrrolidine]-1'-yl]propan-1-one has a molecular weight of 495.53 g/mol, XLogP of 3.68, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[6-(difluoromethoxy)-2-methylpyrimidin-4-yl]-1-[(2S)-7-methyl-6-pyrimidin-2-ylspiro[3,4-dihydro-1H-1,8-naphthyridine-2,3'-pyrrolidine]-1'-yl]propan-1-one is sourced from PubChem (CID 166585386), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).